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Stereochemical expression of ns2 electron pairs in metal halide perovskites
Metal halide perovskites (MHPs) are characterized as strongly anharmonic and dynamic
lattices. While there is a consensus on the solvation-like polarization effect in these …
lattices. While there is a consensus on the solvation-like polarization effect in these …
Understanding Electron–Phonon Interactions in 3D Lead Halide Perovskites from the Stereochemical Expression of 6s2 Lone Pairs
The electron–phonon (e–ph) interaction in lead halide perovskites (LHPs) plays a role in a
variety of physical phenomena. Unveiling how the local lattice distortion responds to charge …
variety of physical phenomena. Unveiling how the local lattice distortion responds to charge …
The underappreciated lone pair in halide perovskites underpins their unusual properties
The presence of 6s2 (5s2) lone-pair electrons on the B-site Pb (Sn) in all-inorganic and
hybrid halide ABX3 perovskites distinguishes these materials from the familiar tetrahedral …
hybrid halide ABX3 perovskites distinguishes these materials from the familiar tetrahedral …
Stereochemically active lone pairs and nonlinear optical properties of two-dimensional multilayered tin and germanium iodide perovskites
Two-dimensional (2D) metal halide perovskites are promising tunable semiconductors.
Previous studies have focused on Pb-based structures, whereas the multilayered Sn-and Ge …
Previous studies have focused on Pb-based structures, whereas the multilayered Sn-and Ge …
Correlating Photophysical Properties with Stereochemical Expression of 6s2 Lone Pairs in Two‐dimensional Lead Halide Perovskites
Abstract Two‐dimensional (2D) lead halide perovskites (LHPs) have shown great promises
for light‐emitting applications and excitonic devices. Fulfilling these promises demands an in …
for light‐emitting applications and excitonic devices. Fulfilling these promises demands an in …
A Halide‐Based Perovskite CsGeX3 (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications
By means of the study of the first principles within the framework of density functional theory,
the inorganic metal halide perovskite CsGeX3 (X= Cl, Br, and I) is thoroughly investigated for …
the inorganic metal halide perovskite CsGeX3 (X= Cl, Br, and I) is thoroughly investigated for …
Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX3 (X = Cl, Br, I) Perovskites
Lead-free all-inorganic perovskites have been widely investigated as alternative materials to
replace organic lead-based perovskites in solar cells. Although thousands of studies have …
replace organic lead-based perovskites in solar cells. Although thousands of studies have …
First principle studies on structural, electronic, elastic, optical, and thermoelectric properties of XGeCl3 (X = Rb/Cs): Promising compounds for green energy …
This study employed density functional theory (DFT) embedded in Wien2K code to evaluate
the physical features of the XGeCl3 (X= Rb/Cs) cubic halide perovskites. The structural …
the physical features of the XGeCl3 (X= Rb/Cs) cubic halide perovskites. The structural …
Stabilization of metastable halide perovskite lattices in the 2D limit
Metal halide perovskites constitute a new class of semiconductors that are structurally
tailorable, exhibiting rich structural polymorphs. In this perspective, the polymorphism in lead …
tailorable, exhibiting rich structural polymorphs. In this perspective, the polymorphism in lead …
Lone-pair stereochemistry induces ferroelectric distortion and the Rashba effect in inorganic halide perovskites
The lone-pair s states of germanium, tin, and lead underlie many of the unconventional
properties of inorganic metal halide perovskites. Dynamic stereochemical expression of the …
properties of inorganic metal halide perovskites. Dynamic stereochemical expression of the …